3-[(4-chloro-3-hydroxyanilino)methyl]-5-[4-(4-chloro-3-hydroxyanilino)quinolin-7-yl]-N-(2-methoxyethyl)benzamide

C32H28Cl2N4O4 — CID 164623374

IUPAC3-[(4-chloro-3-hydroxyanilino)methyl]-5-[4-(4-chloro-3-hydroxyanilino)quinolin-7-yl]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1cc(CNc2ccc(Cl)c(O)c2)cc(-c2ccc3c(Nc4ccc(Cl)c(O)c4)ccnc3c2)c1
InChIInChI=1S/C32H28Cl2N4O4/c1-42-11-10-36-32(41)22-13-19(18-37-23-3-6-26(33)30(39)16-23)12-21(14-22)20-2-5-25-28(8-9-35-29(25)15-20)38-24-4-7-27(34)31(40)17-24/h2-9,12-17,37,39-40H,10-11,18H2,1H3,(H,35,38)(H,36,41)
InChIKeyXRVMPAKIGNCWIA-UHFFFAOYSA-N
MW603.51 g/mol
LogP7.35
Rot. Bonds10

About 3-[(4-chloro-3-hydroxyanilino)methyl]-5-[4-(4-chloro-3-hydroxyanilino)quinolin-7-yl]-N-(2-methoxyethyl)benzamide

3-[(4-chloro-3-hydroxyanilino)methyl]-5-[4-(4-chloro-3-hydroxyanilino)quinolin-7-yl]-N-(2-methoxyethyl)benzamide (PubChem CID 164623374) has the molecular formula C32H28Cl2N4O4 and a molecular weight of 603.51 g/mol. Its IUPAC name is 3-[(4-chloro-3-hydroxyanilino)methyl]-5-[4-(4-chloro-3-hydroxyanilino)quinolin-7-yl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name3-[(4-chloro-3-hydroxyanilino)methyl]-5-[4-(4-chloro-3-hydroxyanilino)quinolin-7-yl]-N-(2-methoxyethyl)benzamide
PubChem CID164623374
Molecular FormulaC32H28Cl2N4O4
Molecular Weight603.51 g/mol
Exact Mass602.15
IUPAC Name3-[(4-chloro-3-hydroxyanilino)methyl]-5-[4-(4-chloro-3-hydroxyanilino)quinolin-7-yl]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1cc(CNc2ccc(Cl)c(O)c2)cc(-c2ccc3c(Nc4ccc(Cl)c(O)c4)ccnc3c2)c1
InChIInChI=1S/C32H28Cl2N4O4/c1-42-11-10-36-32(41)22-13-19(18-37-23-3-6-26(33)30(39)16-23)12-21(14-22)20-2-5-25-28(8-9-35-29(25)15-20)38-24-4-7-27(34)31(40)17-24/h2-9,12-17,37,39-40H,10-11,18H2,1H3,(H,35,38)(H,36,41)
InChIKeyXRVMPAKIGNCWIA-UHFFFAOYSA-N
XLogP7.35
TPSA115.74 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.51
LogP ≤ 57.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-hydroxyanilino)methyl]-5-[4-(4-chloro-3-hydroxyanilino)quinolin-7-yl]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 3-[(4-chloro-3-hydroxyanilino)methyl]-5-[4-(4-chloro-3-hydroxyanilino)quinolin-7-yl]-N-(2-methoxyethyl)benzamide (CID 164623374) is 3-[(4-chloro-3-hydroxyanilino)methyl]-5-[4-(4-chloro-3-hydroxyanilino)quinolin-7-yl]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 3-[(4-chloro-3-hydroxyanilino)methyl]-5-[4-(4-chloro-3-hydroxyanilino)quinolin-7-yl]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 3-[(4-chloro-3-hydroxyanilino)methyl]-5-[4-(4-chloro-3-hydroxyanilino)quinolin-7-yl]-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1cc(CNc2ccc(Cl)c(O)c2)cc(-c2ccc3c(Nc4ccc(Cl)c(O)c4)ccnc3c2)c1.
What is the InChIKey of 3-[(4-chloro-3-hydroxyanilino)methyl]-5-[4-(4-chloro-3-hydroxyanilino)quinolin-7-yl]-N-(2-methoxyethyl)benzamide?
The InChIKey is XRVMPAKIGNCWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28Cl2N4O4/c1-42-11-10-36-32(41)22-13-19(18-37-23-3-6-26(33)30(39)16-23)12-21(14-22)20-2-5-25-28(8-9-35-29(25)15-20)38-24-4-7-27(34)31(40)17-24/h2-9,12-17,37,39-40H,10-11,18H2,1H3,(H,35,38)(H,36,41).
What are the key properties of 3-[(4-chloro-3-hydroxyanilino)methyl]-5-[4-(4-chloro-3-hydroxyanilino)quinolin-7-yl]-N-(2-methoxyethyl)benzamide?
3-[(4-chloro-3-hydroxyanilino)methyl]-5-[4-(4-chloro-3-hydroxyanilino)quinolin-7-yl]-N-(2-methoxyethyl)benzamide has a molecular weight of 603.51 g/mol, XLogP of 7.35, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-hydroxyanilino)methyl]-5-[4-(4-chloro-3-hydroxyanilino)quinolin-7-yl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 164623374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).